1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene

C34H47NS — CID 3637312

IUPAC1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(CCC3CCC(c4ccc(N=C=S)cc4)CC3)cc2)CC1
InChIInChI=1S/C34H47NS/c1-2-3-4-5-6-7-27-10-16-30(17-11-27)31-18-12-28(13-19-31)8-9-29-14-20-32(21-15-29)33-22-24-34(25-23-33)35-26-36/h12-13,18-19,22-25,27,29-30,32H,2-11,14-17,20-21H2,1H3
InChIKeyGBOGSORKZCCKOJ-UHFFFAOYSA-N
MW501.82 g/mol
LogP10.96
Rot. Bonds12

About 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene

1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene (PubChem CID 3637312) has the molecular formula C34H47NS and a molecular weight of 501.82 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene
PubChem CID3637312
Molecular FormulaC34H47NS
Molecular Weight501.82 g/mol
Exact Mass501.34
IUPAC Name1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(CCC3CCC(c4ccc(N=C=S)cc4)CC3)cc2)CC1
InChIInChI=1S/C34H47NS/c1-2-3-4-5-6-7-27-10-16-30(17-11-27)31-18-12-28(13-19-31)8-9-29-14-20-32(21-15-29)33-22-24-34(25-23-33)35-26-36/h12-13,18-19,22-25,27,29-30,32H,2-11,14-17,20-21H2,1H3
InChIKeyGBOGSORKZCCKOJ-UHFFFAOYSA-N
XLogP10.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 145194
CID 145194
CID 3533590
CID 3533590
CID 11266452
CID 11266452
CID 344832
CID 344832
CID 3451472
CID 3451472
CID 595323
CID 595323
CID 3907791
CID 3907791
CID 208703
CID 208703
CID 4072354
CID 4072354
CID 590739
CID 590739
CID 129758247
CID 129758247
CID 73931
CID 73931

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene (CID 3637312) is 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene is CCCCCCCC1CCC(c2ccc(CCC3CCC(c4ccc(N=C=S)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene?
The InChIKey is GBOGSORKZCCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NS/c1-2-3-4-5-6-7-27-10-16-30(17-11-27)31-18-12-28(13-19-31)8-9-29-14-20-32(21-15-29)33-22-24-34(25-23-33)35-26-36/h12-13,18-19,22-25,27,29-30,32H,2-11,14-17,20-21H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene?
1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene has a molecular weight of 501.82 g/mol, XLogP of 10.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-[2-[4-(4-isothiocyanatophenyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 3637312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).